CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48248 (13915)

Formula C₂H₄N₂O₂

MW 88.07

InChIKey YIKSCQDJHCMVMK-SBGUCSDWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP -0.6424

PSA 86.18

MR 17.5428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.64941

PM7_Total_Energy_ev -1263.43334

PM7_Electronic_Energy_ev -4226.35475

PM7_Dipole_Debye 0.00105

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.416

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 113.12

PM7_COSMO_Volue_cubic_ang 97.49

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 10.416

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -5.278

PM7_Electronigativity_ev 5.278

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 2.710907356948229

OPENEYE_Name oxamide

SMILES C(=O)(C(=O)N)N

Canonical_SMILES NC(=O)C(=O)N

InChI 1/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)/f/h3-4H2

InChI_3D 1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/gE:(1,2)/F:m/E:m/rA:10nCCNNOOHHHH/rB:s1;s1;s2;d1;d2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.25,1.299,0;-1,.866,0;.5,-1.7321,0;-.25,-2.1651,0;

Duplicates ChEBI48248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48248.sdf

Formula	C₂H₄N₂O₂
MW	88.07
InChIKey	YIKSCQDJHCMVMK-SBGUCSDWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	-0.6424
PSA	86.18
MR	17.5428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.64941
PM7_Total_Energy_ev	-1263.43334
PM7_Electronic_Energy_ev	-4226.35475
PM7_Dipole_Debye	0.00105
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.416
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	113.12
PM7_COSMO_Volue_cubic_ang	97.49
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	10.416
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-5.278
PM7_Electronigativity_ev	5.278
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	2.710907356948229
OPENEYE_Name	oxamide
SMILES	C(=O)(C(=O)N)N
Canonical_SMILES	NC(=O)C(=O)N
InChI	1/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)/f/h3-4H2
InChI_3D	1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/gE:(1,2)/F:m/E:m/rA:10nCCNNOOHHHH/rB:s1;s1;s2;d1;d2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.25,1.299,0;-1,.866,0;.5,-1.7321,0;-.25,-2.1651,0;
Duplicates	ChEBI48248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48248.sdf